1-(4-tert-butyl-1,3-thiazol-2-yl)-2-cyclopropyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one;hydrochloride

C24H28ClN7OS — CID 155193357

About 1-(4-tert-butyl-1,3-thiazol-2-yl)-2-cyclopropyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one;hydrochloride

1-(4-tert-butyl-1,3-thiazol-2-yl)-2-cyclopropyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one;hydrochloride (PubChem CID 155193357) has the molecular formula C24H28ClN7OS and a molecular weight of 498.06 g/mol. Its IUPAC name is 1-(4-tert-butyl-1,3-thiazol-2-yl)-2-cyclopropyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one;hydrochloride.

Molecular Properties

• Compound Name: 1-(4-tert-butyl-1,3-thiazol-2-yl)-2-cyclopropyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one;hydrochloride
• PubChem CID: 155193357
• Molecular Formula: C24H28ClN7OS
• Molecular Weight: 498.06 g/mol
• Exact Mass: 497.18
• IUPAC Name: 1-(4-tert-butyl-1,3-thiazol-2-yl)-2-cyclopropyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one;hydrochloride
• SMILES: CC(C)(C)c1csc(-n2c3nc(Nc4ccc5c(c4)CNCC5)ncc3c(=O)n2C2CC2)n1.Cl
• InChI: InChI=1S/C24H27N7OS.ClH/c1-24(2,3)19-13-33-23(28-19)31-20-18(21(32)30(31)17-6-7-17)12-26-22(29-20)27-16-5-4-14-8-9-25-11-15(14)10-16;/h4-5,10,12-13,17,25H,6-9,11H2,1-3H3,(H,26,27,29);1H
• InChIKey: JBRSYUNPBLWXRB-UHFFFAOYSA-N
• XLogP: 4.48
• TPSA: 89.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.06
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butyl-1,3-thiazol-2-yl)-2-cyclopropyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one;hydrochloride?

The IUPAC name of 1-(4-tert-butyl-1,3-thiazol-2-yl)-2-cyclopropyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one;hydrochloride (CID 155193357) is 1-(4-tert-butyl-1,3-thiazol-2-yl)-2-cyclopropyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one;hydrochloride.

What is the SMILES notation for 1-(4-tert-butyl-1,3-thiazol-2-yl)-2-cyclopropyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one;hydrochloride?

The canonical SMILES for 1-(4-tert-butyl-1,3-thiazol-2-yl)-2-cyclopropyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one;hydrochloride is CC(C)(C)c1csc(-n2c3nc(Nc4ccc5c(c4)CNCC5)ncc3c(=O)n2C2CC2)n1.Cl.

What is the InChIKey of 1-(4-tert-butyl-1,3-thiazol-2-yl)-2-cyclopropyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one;hydrochloride?

The InChIKey is JBRSYUNPBLWXRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N7OS.ClH/c1-24(2,3)19-13-33-23(28-19)31-20-18(21(32)30(31)17-6-7-17)12-26-22(29-20)27-16-5-4-14-8-9-25-11-15(14)10-16;/h4-5,10,12-13,17,25H,6-9,11H2,1-3H3,(H,26,27,29);1H.

What are the key properties of 1-(4-tert-butyl-1,3-thiazol-2-yl)-2-cyclopropyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one;hydrochloride?

1-(4-tert-butyl-1,3-thiazol-2-yl)-2-cyclopropyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one;hydrochloride has a molecular weight of 498.06 g/mol, XLogP of 4.48, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-tert-butyl-1,3-thiazol-2-yl)-2-cyclopropyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one;hydrochloride is sourced from PubChem (CID 155193357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).